S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate

C9H9BrClNOS — CID 59492296

IUPACS-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cc(Br)ccc1Cl
InChIInChI=1S/C9H9BrClNOS/c1-12(2)9(13)14-8-5-6(10)3-4-7(8)11/h3-5H,1-2H3
InChIKeyAEDZFRWWFYYFRH-UHFFFAOYSA-N
MW294.60 g/mol
LogP3.88
Rot. Bonds1

About S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate

S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate (PubChem CID 59492296) has the molecular formula C9H9BrClNOS and a molecular weight of 294.60 g/mol. Its IUPAC name is S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate
PubChem CID59492296
Molecular FormulaC9H9BrClNOS
Molecular Weight294.60 g/mol
Exact Mass292.93
IUPAC NameS-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cc(Br)ccc1Cl
InChIInChI=1S/C9H9BrClNOS/c1-12(2)9(13)14-8-5-6(10)3-4-7(8)11/h3-5H,1-2H3
InChIKeyAEDZFRWWFYYFRH-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
CID 11107715
2-[(4-bromo-2-chlorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 47203596
2-amino-1-(5-bromo-2-chlorophenyl)propan-1-one
CID 84710830
3-bromo-4-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 113329868
2-(2-amino-4-bromophenyl)sulfanyl-N,N-dimethylpropanamide
CID 43306070
S-(4-bromo-2-methylphenyl) chloromethanethioate
CID 2757065
potassium 5-bromo-2-chlorobenzoate
CID 23680159
sodium 5-bromo-2-chlorobenzoate
CID 138319500
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
5-bromo-N-butyl-2-chloro-N-methylbenzamide
CID 60653969
5-bromo-2-chloro-N,N-bis(3-methylbutyl)benzamide
CID 60653063
5-bromo-2-chloro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 80709080

Frequently Asked Questions

What is the IUPAC name of S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate (CID 59492296) is S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1cc(Br)ccc1Cl.
What is the InChIKey of S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate?
The InChIKey is AEDZFRWWFYYFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNOS/c1-12(2)9(13)14-8-5-6(10)3-4-7(8)11/h3-5H,1-2H3.
What are the key properties of S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate?
S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate has a molecular weight of 294.60 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 59492296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).